EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70881166

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70881166


InChI Key	BVQDBQFRYDVCDL-UHFFFAOYSA-N
Smiles	C1=C(OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C=CC=C1
InChI	InChI=1S/C18H11F19O2/c19-10(20,6-8(38)7-39-9-4-2-1-3-5-9)12(22,23)14(26,27)16(30,31)15(28,29)13(24,25)11(21,17(32,33)34)18(35,36)37/h1-5,8,38H,6-7H2

InChI Key

BVQDBQFRYDVCDL-UHFFFAOYSA-N

Smiles

C1=C(OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C=CC=C1

InChI

InChI=1S/C18H11F19O2/c19-10(20,6-8(38)7-39-9-4-2-1-3-5-9)12(22,23)14(26,27)16(30,31)15(28,29)13(24,25)11(21,17(32,33)34)18(35,36)37/h1-5,8,38H,6-7H2

Property Name	Value
Molecular Formula	C18H11F19O2
Molecular Weight	620.05
AlogP	7.46
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	29.46
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C18H11F19O2

Molecular Weight

620.05

AlogP

7.46

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

29.46

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	94159-92-9
NORMAN SUSDAT
PubChem	3023877
ChemSpider	2289938.0

Resources

Reference

CAS NUMBER

94159-92-9

NORMAN SUSDAT

PubChem

3023877

ChemSpider

2289938.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-PHENOXY(3-(PERFLUORO-7-METHYLOCTYL)PROPAN-2-OL)

Structure

Physicochemical Descriptors

Cross References